NSI189

CAT: 0127-BUP11417-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11417-01Size:25 mg

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CAS Number

1270138-40-3

Synonyms

NSI 189, NSI-189

Purity

=98%

Smiles

CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1

Chemical Information

(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone

NSI-189 is a pyridinemonocarboxylic acid and an aromatic carboxylic acid.

CAS Number	1270138-40-3
PubChem CID	50922681
IUPAC Name	(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone
Molecular Formula	C22H30N4O
Molecular Weight	366.5
XLogP	4.2
Topological Polar Surface Area	48.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	27
Formal Charge	0
Complexity	442

SMILES

CC(C)CCNC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)

InChIKey

DYTOQURYRYYNOR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1270138-40-3

CID: 50922681

Formula: C22H30N4O

MW: 366.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	366.5
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	366.24196159
Monoisotopic Mass	366.24196159
Topological Polar Surface Area	48.5 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	442
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19178004-01	NSI189